4-N-(3-chloro-4-fluorophenyl)pyrido[3,4-d]pyrimidine-4,6-diamine

C13H9ClFN5 — CID 10851012

IUPAC4-N-(3-chloro-4-fluorophenyl)pyrido[3,4-d]pyrimidine-4,6-diamine
SMILESNc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1
InChIInChI=1S/C13H9ClFN5/c14-9-3-7(1-2-10(9)15)20-13-8-4-12(16)17-5-11(8)18-6-19-13/h1-6H,(H2,16,17)(H,18,19,20)
InChIKeyYKROIMGVWWTHPL-UHFFFAOYSA-N
MW289.70 g/mol
LogP3.14
Rot. Bonds2

About 4-N-(3-chloro-4-fluorophenyl)pyrido[3,4-d]pyrimidine-4,6-diamine

4-N-(3-chloro-4-fluorophenyl)pyrido[3,4-d]pyrimidine-4,6-diamine (PubChem CID 10851012) has the molecular formula C13H9ClFN5 and a molecular weight of 289.70 g/mol. Its IUPAC name is 4-N-(3-chloro-4-fluorophenyl)pyrido[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-4-fluorophenyl)pyrido[3,4-d]pyrimidine-4,6-diamine
PubChem CID10851012
Molecular FormulaC13H9ClFN5
Molecular Weight289.70 g/mol
Exact Mass289.05
IUPAC Name4-N-(3-chloro-4-fluorophenyl)pyrido[3,4-d]pyrimidine-4,6-diamine
SMILESNc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1
InChIInChI=1S/C13H9ClFN5/c14-9-3-7(1-2-10(9)15)20-13-8-4-12(16)17-5-11(8)18-6-19-13/h1-6H,(H2,16,17)(H,18,19,20)
InChIKeyYKROIMGVWWTHPL-UHFFFAOYSA-N
XLogP3.14
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.70
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-4-fluorophenyl)pyrido[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-chloro-4-fluorophenyl)pyrido[3,4-d]pyrimidine-4,6-diamine (CID 10851012) is 4-N-(3-chloro-4-fluorophenyl)pyrido[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-chloro-4-fluorophenyl)pyrido[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-chloro-4-fluorophenyl)pyrido[3,4-d]pyrimidine-4,6-diamine is Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1.
What is the InChIKey of 4-N-(3-chloro-4-fluorophenyl)pyrido[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is YKROIMGVWWTHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFN5/c14-9-3-7(1-2-10(9)15)20-13-8-4-12(16)17-5-11(8)18-6-19-13/h1-6H,(H2,16,17)(H,18,19,20).
What are the key properties of 4-N-(3-chloro-4-fluorophenyl)pyrido[3,4-d]pyrimidine-4,6-diamine?
4-N-(3-chloro-4-fluorophenyl)pyrido[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 289.70 g/mol, XLogP of 3.14, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-4-fluorophenyl)pyrido[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 10851012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).